3-[4-[4-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

C48H58BrF2N10O4P — CID 166947753

About 3-[4-[4-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

3-[4-[4-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 166947753) has the molecular formula C48H58BrF2N10O4P and a molecular weight of 987.93 g/mol. Its IUPAC name is 3-[4-[4-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 166947753
• Molecular Formula: C48H58BrF2N10O4P
• Molecular Weight: 987.93 g/mol
• Exact Mass: 986.35
• IUPAC Name: 3-[4-[4-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(NCCNC2CCN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)CC2)CC1
• InChI: InChI=1S/C48H58BrF2N10O4P/c1-6-29-23-40(57-48-54-27-35(49)46(59-48)56-39-11-10-38-33(8-7-28(2)55-38)45(39)66(4,5)64)42(65-3)26-41(29)61-21-15-31(16-22-61)53-18-17-52-30-13-19-60(20-14-30)32-24-36(50)44(37(51)25-32)34-9-12-43(62)58-47(34)63/h7-8,10-11,23-27,30-31,34,52-53H,6,9,12-22H2,1-5H3,(H,58,62,63)(H2,54,56,57,59)
• InChIKey: QOAHSBOQEQUFHP-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 165.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.93
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 166947753) is 3-[4-[4-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(NCCNC2CCN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)CC2)CC1.

What is the InChIKey of 3-[4-[4-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is QOAHSBOQEQUFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58BrF2N10O4P/c1-6-29-23-40(57-48-54-27-35(49)46(59-48)56-39-11-10-38-33(8-7-28(2)55-38)45(39)66(4,5)64)42(65-3)26-41(29)61-21-15-31(16-22-61)53-18-17-52-30-13-19-60(20-14-30)32-24-36(50)44(37(51)25-32)34-9-12-43(62)58-47(34)63/h7-8,10-11,23-27,30-31,34,52-53H,6,9,12-22H2,1-5H3,(H,58,62,63)(H2,54,56,57,59).

What are the key properties of 3-[4-[4-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

3-[4-[4-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 987.93 g/mol, XLogP of 8.02, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 166947753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).